2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

About 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70174522) has the molecular formula C29H34F2N2O4S and a molecular weight of 544.66 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
PubChem CID	70174522
Molecular Formula	C29H34F2N2O4S
Molecular Weight	544.66 g/mol
Exact Mass	544.22
IUPAC Name	2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
SMILES	COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4cc(F)cc(F)c4)C[C@@H]3CC(=O)O)c2c1
InChI	InChI=1S/C29H34F2N2O4S/c1-37-23-4-5-27-26(17-23)25(7-9-32-27)28(34)6-3-19-8-11-33(18-20(19)13-29(35)36)10-2-12-38-24-15-21(30)14-22(31)16-24/h4-5,7,9,14-17,19-20,28,34H,2-3,6,8,10-13,18H2,1H3,(H,35,36)/t19?,20-,28-/m0/s1
InChIKey	KEQGZJTTWUSQOQ-KOEDTUJYSA-N
XLogP	5.93
TPSA	82.89 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70174522) is 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCSc4cc(F)cc(F)c4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

The InChIKey is KEQGZJTTWUSQOQ-KOEDTUJYSA-N. The full InChI is InChI=1S/C29H34F2N2O4S/c1-37-23-4-5-27-26(17-23)25(7-9-32-27)28(34)6-3-19-8-11-33(18-20(19)13-29(35)36)10-2-12-38-24-15-21(30)14-22(31)16-24/h4-5,7,9,14-17,19-20,28,34H,2-3,6,8,10-13,18H2,1H3,(H,35,36)/t19?,20-,28-/m0/s1.

What are the key properties of 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 544.66 g/mol, XLogP of 5.93, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(3,5-difluorophenyl)sulfanylpropyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).